ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

C12H13N3O5S — CID 139893370

IUPACethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=CCC1
InChIInChI=1S/C12H13N3O5S/c1-2-20-21(18,19)11-6-4-3-5-10(11)9-7-13-12(14-8-9)15(16)17/h3,5,7-8H,2,4,6H2,1H3
InChIKeyQMRWHVSFAPPSEL-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893370) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
PubChem CID139893370
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Nameethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=CCC1
InChIInChI=1S/C12H13N3O5S/c1-2-20-21(18,19)11-6-4-3-5-10(11)9-7-13-12(14-8-9)15(16)17/h3,5,7-8H,2,4,6H2,1H3
InChIKeyQMRWHVSFAPPSEL-UHFFFAOYSA-N
XLogP1.81
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (CID 139893370) is ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=CCC1.
What is the InChIKey of ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The InChIKey is QMRWHVSFAPPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-2-20-21(18,19)11-6-4-3-5-10(11)9-7-13-12(14-8-9)15(16)17/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate has a molecular weight of 311.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).